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Compile Data Set for Download or QSAR

Found 3553 hits with Last Name = 'lee' and Initial = 'e'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50214974
PNG
((2R,3R,4S)-2-(2-chloro-6-(3-iodobenzylamino)-9H-pu...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C16H15ClIN5O2S/c17-16-21-13(19-5-8-2-1-3-9(18)4-8)11-14(22-16)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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0.00483n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030752
PNG
(CHEMBL3342333)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-9-23-14-15-24(20-27(23)36)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-22-8-5-10-25(26(22)21-41)32(42)39-34-37-28-11-3-4-12-29(28)46-34/h3-5,8,10-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030754
PNG
(CHEMBL3342332)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(F)c1
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030759
PNG
(CHEMBL3342194)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1cccn1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C33H28N6O4S2/c40-30(37-32-35-26-8-1-2-9-27(26)44-32)24-7-3-6-21-15-18-38(20-25(21)24)33-36-29(31(41)42)28(45-33)10-4-19-43-23-13-11-22(12-14-23)39-17-5-16-34-39/h1-3,5-9,11-14,16-17H,4,10,15,18-20H2,(H,41,42)(H,35,37,40)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030758
PNG
(CHEMBL3342195)
Show SMILES CN(C)CCCNc1ncnc2n(ncc12)-c1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50214981
PNG
((2R,3R,4S)-2-(2-chloro-6-(3-chlorobenzylamino)-9H-...)
Show SMILES O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C16H15Cl2N5O2S/c17-9-3-1-2-8(4-9)5-19-13-11-14(22-16(18)21-13)23(7-20-11)15-12(25)10(24)6-26-15/h1-4,7,10,12,15,24-25H,5-6H2,(H,19,21,22)/t10-,12-,15-/m1/s1
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0.0102n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123058
PNG
(2-(3,5-dichloro-4-(4-hydroxy-3-(piperidin-1-ylsulf...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)N1CCCCC1
Show InChI InChI=1S/C20H18Cl2N4O6S/c21-14-8-12(26-20(29)24-18(28)11-23-26)9-15(22)19(14)32-13-4-5-16(27)17(10-13)33(30,31)25-6-2-1-3-7-25/h4-5,8-11,27H,1-3,6-7H2,(H,24,28,29)
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0.0200n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030756
PNG
(CHEMBL3342197)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C35H33N5O4S2/c1-39(2)19-6-8-23-14-16-25(17-15-23)44-21-7-13-30-31(33(42)43)37-35(46-30)40-20-18-24-9-5-10-26(27(24)22-40)32(41)38-34-36-28-11-3-4-12-29(28)45-34/h3-5,9-12,14-17H,7,13,18-22H2,1-2H3,(H,42,43)(H,36,38,41)
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0.0200n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030751
PNG
(CHEMBL3342334)
Show SMILES CN(C)CC#Cc1cc(F)c(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F
Show InChI InChI=1S/C35H31F2N5O4S2/c1-41(2)15-6-9-22-18-26(37)28(19-25(22)36)46-17-7-13-30-31(33(44)45)39-35(48-30)42-16-14-21-8-5-10-23(24(21)20-42)32(43)40-34-38-27-11-3-4-12-29(27)47-34/h3-5,8,10-12,18-19H,7,13-17,20H2,1-2H3,(H,44,45)(H,38,40,43)
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0.0300n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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0.0300n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123046
PNG
(2-[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-...)
Show SMILES CC(C)c1cc(Oc2c(C)cc(cc2C)-n2ncc(=O)[nH]c2=O)ccc1O
Show InChI InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)
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0.0300n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030755
PNG
(CHEMBL3342198)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(Cl)c1
Show InChI InChI=1S/C35H32ClN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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0.0400n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100221
PNG
(7,8-Dimethoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahy...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c(OC)c(OC)ccc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C25H29N3O5/c1-31-20-6-4-5-16-17(20)8-7-15-13-27(14-19(15)16)11-12-28-24(29)18-9-10-21(32-2)23(33-3)22(18)26-25(28)30/h4-6,9-10,15,19H,7-8,11-14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland


J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100210
PNG
(6-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
Show InChI InChI=1S/C22H25N3O4S/c1-28-18-5-3-4-14-15(18)7-6-13-11-24(12-16(13)14)8-9-25-21(26)20-17(23-22(25)27)10-19(29-2)30-20/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,23,27)/t13-,16+/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland


J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50123044
PNG
(5-(2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-tri...)
Show SMILES CC1(C)C2CC1C(CC2)NC(=O)c1cc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)ccc1O |THB:9:6:1:4|
Show InChI InChI=1S/C25H24Cl2N4O5/c1-25(2)12-3-5-19(16(25)7-12)29-23(34)15-10-14(4-6-20(15)32)36-22-17(26)8-13(9-18(22)27)31-24(35)30-21(33)11-28-31/h4,6,8-12,16,19,32H,3,5,7H2,1-2H3,(H,29,34)(H,30,33,35)
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0.0400n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030761
PNG
(CHEMBL3342192)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
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0.0420n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM28661
PNG
(2-{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)ph...)
Show SMILES Cc1nc(sc1CSc1ccc(OCC(O)=O)c(C)c1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
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0.0480n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50085048
PNG
((S)-2-(2-Benzoyl-phenylamino)-3-{4-[2-(methyl-pyri...)
Show SMILES CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(O)=O)cc1)c1ccccn1
Show InChI InChI=1S/C30H29N3O4/c1-33(28-13-7-8-18-31-28)19-20-37-24-16-14-22(15-17-24)21-27(30(35)36)32-26-12-6-5-11-25(26)29(34)23-9-3-2-4-10-23/h2-18,27,32H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
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0.0497n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030758
PNG
(CHEMBL3342195)
Show SMILES CN(C)CCCNc1ncnc2n(ncc12)-c1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)
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0.0500n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50099491
PNG
(2-(4-(2-(3-cyclohexyl-1-(4-cyclohexylbutyl)ureido)...)
Show SMILES CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(O)=O
Show InChI InChI=1S/C29H46N2O3S/c1-29(2,27(32)33)35-26-18-16-24(17-19-26)20-22-31(28(34)30-25-14-7-4-8-15-25)21-10-9-13-23-11-5-3-6-12-23/h16-19,23,25H,3-15,20-22H2,1-2H3,(H,30,34)(H,32,33)
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0.0541n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123044
PNG
(5-(2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-tri...)
Show SMILES CC1(C)C2CC1C(CC2)NC(=O)c1cc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)ccc1O |THB:9:6:1:4|
Show InChI InChI=1S/C25H24Cl2N4O5/c1-25(2)12-3-5-19(16(25)7-12)29-23(34)15-10-14(4-6-20(15)32)36-22-17(26)8-13(9-18(22)27)31-24(35)30-21(33)11-28-31/h4,6,8-12,16,19,32H,3,5,7H2,1-2H3,(H,29,34)(H,30,33,35)
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0.0600n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123045
PNG
(CHEMBL413699 | N-Cyclohexyl-5-[2,6-dichloro-4-(3,5...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1C(=O)NC1CCCCC1
Show InChI InChI=1S/C22H20Cl2N4O5/c23-16-8-13(28-22(32)27-19(30)11-25-28)9-17(24)20(16)33-14-6-7-18(29)15(10-14)21(31)26-12-4-2-1-3-5-12/h6-12,29H,1-5H2,(H,26,31)(H,27,30,32)
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0.0700n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM18860
PNG
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)
Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r|
Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
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0.0800n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100229
PNG
(3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]is...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5cc(ccc5c4=O)C#N)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3/c1-31-22-4-2-3-17-18(22)8-6-16-13-27(14-20(16)17)9-10-28-23(29)19-7-5-15(12-25)11-21(19)26-24(28)30/h2-5,7,11,16,20H,6,8-10,13-14H2,1H3,(H,26,30)/t16-,20+/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland


J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100214
PNG
(3-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]is...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c(C)c(C)ccc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C25H29N3O3/c1-15-7-9-20-23(16(15)2)26-25(30)28(24(20)29)12-11-27-13-17-8-10-19-18(21(17)14-27)5-4-6-22(19)31-3/h4-7,9,17,21H,8,10-14H2,1-3H3,(H,26,30)/t17-,21+/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland


J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100238
PNG
(7-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1ccc2c(c1)[nH]c(=O)n(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)c2=O
Show InChI InChI=1S/C24H27N3O4/c1-30-16-7-9-19-21(12-16)25-24(29)27(23(19)28)11-10-26-13-15-6-8-18-17(20(15)14-26)4-3-5-22(18)31-2/h3-5,7,9,12,15,20H,6,8,10-11,13-14H2,1-2H3,(H,25,29)/t15-,20+/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland


J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50113783
PNG
((2R,4aS,10aR)-4a-benzyl-2-(chloroethynyl)-1,2,3,4,...)
Show SMILES Oc1ccc2c(CC[C@@H]3C[C@](O)(CC[C@@]23Cc2ccccc2)C#CCl)c1
Show InChI InChI=1S/C23H23ClO2/c24-13-12-22(26)10-11-23(15-17-4-2-1-3-5-17)19(16-22)7-6-18-14-20(25)8-9-21(18)23/h1-5,8-9,14,19,25-26H,6-7,10-11,15-16H2/t19-,22+,23+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor


J Med Chem 45: 2417-24 (2002)


BindingDB Entry DOI: 10.7270/Q2HT2Q1F
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030754
PNG
(CHEMBL3342332)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(F)c1
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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0.100n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human serum by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123054
PNG
(5-(2,6-dichloro-4-(3,5-dioxo-4,5-dihydro-1,2,4-tri...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)Nc1ccccc1
Show InChI InChI=1S/C21H14Cl2N4O6S/c22-15-8-13(27-21(30)25-19(29)11-24-27)9-16(23)20(15)33-14-6-7-17(28)18(10-14)34(31,32)26-12-4-2-1-3-5-12/h1-11,26,28H,(H,25,29,30)
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0.100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50113782
PNG
((10R,13S,17S)-17-hydroxy-13-methyl-10-(4-methylben...)
Show SMILES CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@]12C |c:29,t:11|
Show InChI InChI=1S/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3/t24?,25?,27-,28+,29-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor


J Med Chem 45: 2417-24 (2002)


BindingDB Entry DOI: 10.7270/Q2HT2Q1F
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123064
PNG
(2-(3-chloro-4-(4-hydroxy-3-(piperidin-1-ylsulfonyl...)
Show SMILES Cc1cc(cc(Cl)c1Oc1ccc(O)c(c1)S(=O)(=O)N1CCCCC1)-n1ncc(=O)[nH]c1=O
Show InChI InChI=1S/C21H21ClN4O6S/c1-13-9-14(26-21(29)24-19(28)12-23-26)10-16(22)20(13)32-15-5-6-17(27)18(11-15)33(30,31)25-7-3-2-4-8-25/h5-6,9-12,27H,2-4,7-8H2,1H3,(H,24,28,29)
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0.130n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50081496
PNG
(5-((S)-1-Azetidin-2-ylmethoxy)-pyrimidine | CHEMBL...)
Show SMILES C(Oc1cncnc1)[C@@H]1CCN1
Show InChI InChI=1S/C8H11N3O/c1-2-11-7(1)5-12-8-3-9-6-10-4-8/h3-4,6-7,11H,1-2,5H2/t7-/m0/s1
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0.130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Nicotinic acetylcholine receptor binding activity was determined by ability of the compound to displace [3H]- (-) cytisine binding from whole rat bra...


Bioorg Med Chem Lett 9: 2747-52 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72HG
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50030760
PNG
(CHEMBL3342193)
Show SMILES OC(=O)c1nc(sc1CCCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C36H30N8O4S2/c45-33(42-35-40-28-8-1-2-9-29(28)49-35)26-7-5-6-22-15-16-43(20-27(22)26)36-41-31(34(46)47)30(50-36)10-3-4-17-48-25-13-11-24(12-14-25)44-32-23(19-39-44)18-37-21-38-32/h1-2,5-9,11-14,18-19,21H,3-4,10,15-17,20H2,(H,46,47)(H,40,42,45)
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0.140n/an/an/an/an/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049756
PNG
(3-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-pyridine |...)
Show SMILES CN1CCC[C@H]1COc1cccnc1
Show InChI InChI=1S/C11H16N2O/c1-13-7-3-4-10(13)9-14-11-5-2-6-12-8-11/h2,5-6,8,10H,3-4,7,9H2,1H3/t10-/m0/s1
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0.150n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Nicotinic acetylcholine receptor binding activity was determined by ability of the compound to displace [3H]- (-) cytisine binding from whole rat bra...


Bioorg Med Chem Lett 9: 2747-52 (1999)


BindingDB Entry DOI: 10.7270/Q20Z72HG
More data for this
Ligand-Target Pair
Dopamine D2 receptor and Serotonin 2a receptor (D2 and 5HT2a)


(Rattus norvegicus (rat))
BDBM50061669
PNG
((R)-2-(Benzylamino-methyl)-chroman-7-ol; oxalic ac...)
Show SMILES Oc1ccc2CC[C@H](CNCc3ccccc3)Oc2c1
Show InChI InChI=1S/C17H19NO2/c19-15-8-6-14-7-9-16(20-17(14)10-15)12-18-11-13-4-2-1-3-5-13/h1-6,8,10,16,18-19H,7,9,11-12H2/t16-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Wyeth-Ayerst Research Laboratories

Curated by ChEMBL


Assay Description
Antagonistic activity towards dopamine D2 receptor using radioligand [3H]-spiperone in rat striatal membranes


Bioorg Med Chem Lett 8: 295-300 (1999)


BindingDB Entry DOI: 10.7270/Q28W3CG1
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50355170
PNG
(CHEMBL1834703)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1ccccc1)n1nc(nc21)-c1ccc(cc1)-c1ccco1
Show InChI InChI=1S/C24H18N8O2/c1-31-14-18-21(29-31)27-23(28-24(33)25-17-6-3-2-4-7-17)32-22(18)26-20(30-32)16-11-9-15(10-12-16)19-8-5-13-34-19/h2-14H,1H3,(H2,25,27,28,29,33)
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0.160n/an/an/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem 19: 6120-34 (2011)


Article DOI: 10.1016/j.bmc.2011.08.026
BindingDB Entry DOI: 10.7270/Q2GX4BZG
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50123059
PNG
(2-{4-[3-(2-Aza-bicyclo[2.2.1]heptane-2-carbonyl)-4...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1C(=O)N1CC2CCC1C2
Show InChI InChI=1S/C22H18Cl2N4O5/c23-16-6-13(28-22(32)26-19(30)9-25-28)7-17(24)20(16)33-14-3-4-18(29)15(8-14)21(31)27-10-11-1-2-12(27)5-11/h3-4,6-9,11-12,29H,1-2,5,10H2,(H,26,30,32)
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0.160n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta


(Homo sapiens (Human))
BDBM50180197
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-(3-iodobenzylamino)-9H...)
Show SMILES CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12 |r|
Show InChI InChI=1S/C18H18ClIN6O3S/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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0.160n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50113780
PNG
((2R,4aS,10aR)-4a-benzyl-2-(prop-1-ynyl)-1,2,3,4,4a...)
Show SMILES CC#C[C@@]1(O)CC[C@]2(Cc3ccccc3)[C@H](CCc3cc(O)ccc23)C1
Show InChI InChI=1S/C24H26O2/c1-2-12-23(26)13-14-24(16-18-6-4-3-5-7-18)20(17-23)9-8-19-15-21(25)10-11-22(19)24/h3-7,10-11,15,20,25-26H,8-9,13-14,16-17H2,1H3/t20-,23-,24+/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor


J Med Chem 45: 2417-24 (2002)


BindingDB Entry DOI: 10.7270/Q2HT2Q1F
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor


(Homo sapiens (Human))
BDBM50304633
PNG
(9-(5'-Cyclobutylaminocarbonyl-4'-thio-beta-D-ribof...)
Show SMILES O[C@H]1[C@@H](O)[C@@H](S[C@@H]1C(=O)NC1CCC1)n1cnc2c(NCc3cccc(I)c3)ncnc12 |r|
Show InChI InChI=1S/C21H23IN6O3S/c22-12-4-1-3-11(7-12)8-23-18-14-19(25-9-24-18)28(10-26-14)21-16(30)15(29)17(32-21)20(31)27-13-5-2-6-13/h1,3-4,7,9-10,13,15-17,21,29-30H,2,5-6,8H2,(H,27,31)(H,23,24,25)/t15-,16+,17-,21+/m0/s1
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0.170n/an/an/an/an/an/an/an/a



Sahmyook University

Curated by ChEMBL




J Med Chem 60: 7459-7475 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00805
BindingDB Entry DOI: 10.7270/Q2XK8HQH
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50355171
PNG
(CHEMBL1834704)
Show SMILES COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(nn23)-c2ccc(cc2)-c2ccco2)cc1
Show InChI InChI=1S/C25H20N8O3/c1-32-14-19-22(30-32)28-24(29-25(34)26-17-9-11-18(35-2)12-10-17)33-23(19)27-21(31-33)16-7-5-15(6-8-16)20-4-3-13-36-20/h3-14H,1-2H3,(H2,26,28,29,30,34)
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0.200n/an/an/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells after 3 hrs


Bioorg Med Chem 19: 6120-34 (2011)


Article DOI: 10.1016/j.bmc.2011.08.026
BindingDB Entry DOI: 10.7270/Q2GX4BZG
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100238
PNG
(7-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1ccc2c(c1)[nH]c(=O)n(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)c2=O
Show InChI InChI=1S/C24H27N3O4/c1-30-16-7-9-19-21(12-16)25-24(29)27(23(19)28)11-10-26-13-15-6-8-18-17(20(15)14-26)4-3-5-22(18)31-2/h3-5,7,9,12,15,20H,6,8,10-11,13-14H2,1-2H3,(H,25,29)/t15-,20+/m0/s1
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0.210n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound to rat alpha-1D adrenergic receptor expressed in LTK cells


J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123063
PNG
(2-{3,5-Dichloro-4-[4-hydroxy-3-(indole-1-sulfonyl)...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)n1ccc2ccccc12
Show InChI InChI=1S/C23H14Cl2N4O6S/c24-16-9-14(29-23(32)27-21(31)12-26-29)10-17(25)22(16)35-15-5-6-19(30)20(11-15)36(33,34)28-8-7-13-3-1-2-4-18(13)28/h1-12,30H,(H,27,31,32)
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0.230n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibitory activity against [125I]-T3 binding to human TRbeta1 receptor


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100233
PNG
(6,7-Dimethoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahy...)
Show SMILES COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
Show InChI InChI=1S/C25H29N3O5/c1-31-21-6-4-5-16-17(21)8-7-15-13-27(14-19(15)16)9-10-28-24(29)18-11-22(32-2)23(33-3)12-20(18)26-25(28)30/h4-6,11-12,15,19H,7-10,13-14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland


J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM18627
PNG
((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...)
Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20|
Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of 10 nM [3H]dexamethasone from human Glucocorticoid receptor


J Med Chem 45: 2417-24 (2002)


BindingDB Entry DOI: 10.7270/Q2HT2Q1F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100210
PNG
(6-Methoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cc2[nH]c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2s1
Show InChI InChI=1S/C22H25N3O4S/c1-28-18-5-3-4-14-15(18)7-6-13-11-24(12-16(13)14)8-9-25-21(26)20-17(23-22(25)27)10-19(29-2)30-20/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,23,27)/t13-,16+/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound to rat alpha-1D adrenergic receptor expressed in LTK cells


J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100206
PNG
(6,7-Dimethoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahy...)
Show SMILES COc1cc2n(C)c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)c2cc1OC
Show InChI InChI=1S/C26H31N3O5/c1-27-21-13-24(34-4)23(33-3)12-19(21)25(30)29(26(27)31)11-10-28-14-16-8-9-18-17(20(16)15-28)6-5-7-22(18)32-2/h5-7,12-13,16,20H,8-11,14-15H2,1-4H3/t16-,20+/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland


J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50414600
PNG
(CHEMBL570317)
Show SMILES N#Cc1cccc(CN(C2CCNCC2)c2ccc3[nH]ccc3c2)c1
Show InChI InChI=1S/C21H22N4/c22-14-16-2-1-3-17(12-16)15-25(19-7-9-23-10-8-19)20-4-5-21-18(13-20)6-11-24-21/h1-6,11-13,19,23-24H,7-10,15H2
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0.251n/an/an/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of SERT


Bioorg Med Chem Lett 19: 4630-3 (2009)


Article DOI: 10.1016/j.bmcl.2009.06.076
BindingDB Entry DOI: 10.7270/Q2WH2R7V
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50100222
PNG
(6,7-Dimethoxy-3-[2-(6-methoxy-1,3,3a,4,5,9b-hexahy...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4cnc5cc(OC)c(OC)cc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C25H29N3O4/c1-30-22-6-4-5-17-18(22)8-7-16-13-27(14-20(16)17)9-10-28-15-26-21-12-24(32-3)23(31-2)11-19(21)25(28)29/h4-6,11-12,15-16,20H,7-10,13-14H2,1-3H3/t16-,20+/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland


J Med Chem 44: 1971-85 (2001)


BindingDB Entry DOI: 10.7270/Q2KP81GH
More data for this
Ligand-Target Pair
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